============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 23 0.840 0.826 -11.904 10.315 -99.200 -91.000 PHE 34 1.000 1.785 0.990 -4.272 -99.200 -91.000 TYR 37 0.840 0.307 -1.238 -11.676 -99.200 -91.000 TYR 44 0.840 7.984 5.756 8.173 -99.200 -91.000 HIS 50 0.900 3.578 0.550 23.755 -99.200 -91.000 PHE 57 1.000 -1.207 3.882 10.216 -99.200 -91.000 PHE 59 1.000 1.450 7.897 5.562 -99.200 -91.000 PHE 62 1.000 3.363 5.254 -6.259 -99.200 -91.000 HIS 63 0.900 11.592 8.443 -7.931 -99.200 -91.000 TYR 92 0.840 -0.511 17.895 6.986 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dnmA6 GLY 1 HA2 -0.00 -0.05 0.21 -0.51 4.01 3.65 2dnmA6 GLY 1 HA3 -0.00 -0.04 0.21 -0.51 4.01 3.67 2dnmA6 SER 2 H -0.00 0.27 0.16 -0.55 8.46 8.35 2dnmA6 SER 2 HA -0.00 0.04 0.47 -0.75 4.49 4.24 2dnmA6 SER 2 HB2 -0.01 0.20 -0.29 -0.04 3.95 3.81 2dnmA6 SER 2 HB3 -0.00 0.01 -0.13 -0.04 3.93 3.76 2dnmA6 SER 3 H -0.00 0.06 0.17 -0.55 8.46 8.14 2dnmA6 SER 3 HA 0.00 0.25 0.99 -0.75 4.49 4.98 2dnmA6 SER 3 HB2 0.00 -0.07 0.10 -0.04 3.95 3.95 2dnmA6 SER 3 HB3 0.00 0.03 0.02 -0.04 3.93 3.94 2dnmA6 GLY 4 H 0.00 0.10 0.18 -0.55 8.43 8.17 2dnmA6 GLY 4 HA2 0.00 0.05 0.33 -0.51 4.01 3.89 2dnmA6 GLY 4 HA3 0.00 0.11 0.56 -0.51 4.01 4.18 2dnmA6 SER 5 H 0.01 0.34 0.23 -0.55 8.46 8.49 2dnmA6 SER 5 HA 0.01 0.08 0.53 -0.75 4.49 4.35 2dnmA6 SER 5 HB2 0.01 -0.06 0.13 -0.04 3.95 4.00 2dnmA6 SER 5 HB3 0.01 0.12 -0.10 -0.04 3.93 3.92 2dnmA6 SER 6 H 0.01 0.05 0.15 -0.55 8.46 8.13 2dnmA6 SER 6 HA 0.00 0.24 0.99 -0.75 4.49 4.97 2dnmA6 SER 6 HB2 0.01 -0.08 0.09 -0.04 3.95 3.93 2dnmA6 SER 6 HB3 0.00 0.09 -0.04 -0.04 3.93 3.95 2dnmA6 GLY 7 H 0.01 -0.01 0.12 -0.55 8.43 8.00 2dnmA6 GLY 7 HA2 0.02 0.05 0.37 -0.51 4.01 3.93 2dnmA6 GLY 7 HA3 0.01 0.20 0.88 -0.51 4.01 4.59 2dnmA6 PRO 8 HA 0.01 0.05 0.52 -0.51 4.44 4.51 2dnmA6 PRO 8 HB2 0.01 0.13 0.12 -0.04 2.28 2.50 2dnmA6 PRO 8 HB3 0.01 -0.03 0.16 -0.04 2.02 2.12 2dnmA6 PRO 8 HG2 0.03 0.18 0.08 -0.04 2.03 2.27 2dnmA6 PRO 8 HG3 0.02 0.00 0.13 -0.04 2.03 2.14 2dnmA6 PRO 8 HD2 0.03 0.16 0.24 -0.04 3.68 4.07 2dnmA6 PRO 8 HD3 0.02 -0.13 0.27 -0.04 3.65 3.77 2dnmA6 ASP 9 H 0.01 0.04 0.15 -0.55 8.40 8.05 2dnmA6 ASP 9 HA 0.02 0.06 0.33 -0.75 4.63 4.29 2dnmA6 ASP 9 HB2 0.01 -0.01 0.08 -0.04 2.71 2.75 2dnmA6 ASP 9 HB3 0.01 -0.01 0.13 -0.04 2.70 2.80 2dnmA6 VAL 10 H 0.03 0.10 0.09 -0.55 8.24 7.90 2dnmA6 VAL 10 HA 0.06 0.16 0.59 -0.75 4.13 4.19 2dnmA6 VAL 10 HB 0.07 0.03 0.08 -0.04 2.12 2.27 2dnmA6 VAL 10 HG13 0.03 -0.00 0.14 -0.04 0.97 1.09 2dnmA6 VAL 10 HG23 0.08 -0.00 -0.06 -0.04 0.95 0.92 2dnmA6 ASP 11 H 0.02 0.48 -0.09 -0.55 8.40 8.27 2dnmA6 ASP 11 HA 0.00 -0.02 0.40 -0.75 4.63 4.26 2dnmA6 ASP 11 HB2 0.01 0.16 -0.28 -0.04 2.71 2.55 2dnmA6 ASP 11 HB3 0.00 -0.02 -0.13 -0.04 2.70 2.51 2dnmA6 GLY 12 H -0.01 0.10 0.05 -0.55 8.43 8.03 2dnmA6 GLY 12 HA2 -0.02 0.02 0.33 -0.51 4.01 3.83 2dnmA6 GLY 12 HA3 -0.01 0.10 0.49 -0.51 4.01 4.08 2dnmA6 MET 13 H -0.01 0.07 0.05 -0.55 8.47 8.03 2dnmA6 MET 13 HA 0.01 0.21 0.90 -0.75 4.52 4.88 2dnmA6 MET 13 HB2 0.01 0.35 0.13 -0.04 2.15 2.60 2dnmA6 MET 13 HB3 0.01 0.02 -0.08 -0.04 2.03 1.94 2dnmA6 MET 13 HG2 -0.02 -0.03 -0.05 -0.04 2.63 2.50 2dnmA6 MET 13 HG3 -0.10 -0.00 -0.23 -0.04 2.56 2.18 2dnmA6 MET 13 HE3 -0.11 0.01 -0.16 -0.04 2.10 1.80 2dnmA6 ILE 14 H 0.01 0.14 0.09 -0.55 8.25 7.94 2dnmA6 ILE 14 HA -0.04 -0.00 0.33 -0.75 4.18 3.72 2dnmA6 ILE 14 HB 0.01 0.05 0.06 -0.04 1.89 1.97 2dnmA6 ILE 14 HG12 -0.00 0.01 0.01 -0.04 1.49 1.47 2dnmA6 ILE 14 HG13 -0.03 -0.05 -0.04 -0.04 1.21 1.04 2dnmA6 ILE 14 HG23 -0.19 -0.01 -0.09 -0.04 0.93 0.60 2dnmA6 ILE 14 HD13 -0.04 0.01 0.03 -0.04 0.88 0.83 2dnmA6 THR 15 H -0.06 0.12 0.15 -0.55 8.28 7.94 2dnmA6 THR 15 HA 0.01 0.24 1.07 -0.75 4.39 4.96 2dnmA6 THR 15 HB 0.00 -0.08 0.15 -0.04 4.32 4.35 2dnmA6 THR 15 HG23 0.14 0.03 -0.17 -0.04 1.22 1.17 2dnmA6 LEU 16 H -0.10 0.65 0.27 -0.55 8.37 8.64 2dnmA6 LEU 16 HA -0.25 -0.03 0.71 -0.75 4.35 4.02 2dnmA6 LEU 16 HB2 -0.47 0.05 0.06 -0.04 1.64 1.24 2dnmA6 LEU 16 HB3 -0.38 0.10 -0.19 -0.04 1.64 1.13 2dnmA6 LEU 16 HG -0.73 -0.10 -0.17 -0.04 1.64 0.61 2dnmA6 LEU 16 HD13 -2.11 0.01 -0.09 -0.04 0.93 -1.30 2dnmA6 LEU 16 HD23 -0.37 0.01 -0.21 -0.04 0.89 0.28 2dnmA6 LYS 17 H -0.21 0.40 0.35 -0.55 8.42 8.40 2dnmA6 LYS 17 HA -0.40 0.20 0.96 -0.75 4.32 4.33 2dnmA6 LYS 17 HB2 -0.37 -0.16 0.05 -0.04 1.87 1.34 2dnmA6 LYS 17 HB3 -0.21 0.07 -0.06 -0.04 1.79 1.55 2dnmA6 LYS 17 HG2 -1.10 0.14 0.15 -0.04 1.46 0.60 2dnmA6 LYS 17 HG3 -0.54 -0.11 0.02 -0.04 1.46 0.79 2dnmA6 LYS 17 HD2 -0.12 -0.02 -0.18 -0.04 1.69 1.33 2dnmA6 LYS 17 HD3 -0.09 0.06 -0.04 -0.04 1.68 1.56 2dnmA6 LYS 17 HE2 0.06 -0.03 -0.06 -0.04 2.99 2.93 2dnmA6 LYS 17 HE3 -0.07 -0.01 -0.02 -0.04 2.99 2.85 2dnmA6 VAL 18 H -0.06 0.49 0.37 -0.55 8.24 8.49 2dnmA6 VAL 18 HA 0.05 0.41 1.14 -0.75 4.13 4.98 2dnmA6 VAL 18 HB 0.13 -0.10 0.02 -0.04 2.12 2.12 2dnmA6 VAL 18 HG13 0.09 0.02 -0.15 -0.04 0.97 0.88 2dnmA6 VAL 18 HG23 0.28 -0.02 -0.45 -0.04 0.95 0.72 2dnmA6 ASP 19 H 0.05 0.71 0.35 -0.55 8.40 8.97 2dnmA6 ASP 19 HA 0.14 0.21 0.99 -0.75 4.63 5.21 2dnmA6 ASP 19 HB2 0.05 0.03 0.09 -0.04 2.71 2.84 2dnmA6 ASP 19 HB3 0.08 -0.01 0.06 -0.04 2.70 2.78 2dnmA6 ASN 20 H 0.07 0.16 0.13 -0.55 8.53 8.34 2dnmA6 ASN 20 HA 0.03 0.02 0.31 -0.75 4.76 4.37 2dnmA6 ASN 20 HB2 0.03 -0.03 -0.15 -0.04 2.88 2.69 2dnmA6 ASN 20 HB3 0.02 0.11 0.33 -0.04 2.79 3.21 2dnmA6 ASN 20 HD21 0.01 -0.01 -0.30 -0.04 7.03 6.68 2dnmA6 ASN 20 HD22 0.00 -0.00 -0.15 -0.04 7.74 7.55 2dnmA6 LEU 21 H 0.02 0.39 0.03 -0.55 8.37 8.26 2dnmA6 LEU 21 HA -0.02 0.10 0.80 -0.75 4.35 4.47 2dnmA6 LEU 21 HB2 -0.00 0.07 -0.03 -0.04 1.64 1.64 2dnmA6 LEU 21 HB3 -0.01 -0.03 -0.12 -0.04 1.64 1.44 2dnmA6 LEU 21 HG 0.05 -0.04 -0.51 -0.04 1.64 1.10 2dnmA6 LEU 21 HD13 0.07 -0.02 -0.33 -0.04 0.93 0.61 2dnmA6 LEU 21 HD23 0.01 -0.01 -0.21 -0.04 0.89 0.63 2dnmA6 THR 22 H -0.06 0.18 0.05 -0.55 8.28 7.90 2dnmA6 THR 22 HA -0.05 0.07 0.34 -0.75 4.39 4.00 2dnmA6 THR 22 HB -0.12 0.10 0.10 -0.04 4.32 4.36 2dnmA6 THR 22 HG23 -0.15 0.00 0.05 -0.04 1.22 1.09 2dnmA6 TYR 23 H 0.03 0.11 0.17 -0.55 8.29 8.06 2dnmA6 TYR 23 HA -0.03 0.16 0.38 -0.75 4.56 4.31 2dnmA6 TYR 23 HB2 -0.02 0.04 0.07 -0.04 3.06 3.11 2dnmA6 TYR 23 HB3 -0.02 0.01 0.16 -0.04 2.98 3.09 2dnmA6 TYR 23 HD2 -0.01 0.06 -0.18 -0.04 7.15 6.98 2dnmA6 TYR 23 HE2 -0.01 0.02 -0.01 -0.04 6.85 6.82 2dnmA6 ARG 24 H -1.22 -0.04 -0.35 -0.55 8.46 6.30 2dnmA6 ARG 24 HA 0.00 0.02 0.30 -0.75 4.34 3.90 2dnmA6 ARG 24 HB2 -0.43 -0.07 -0.00 -0.04 1.90 1.36 2dnmA6 ARG 24 HB3 -0.16 -0.00 -0.09 -0.04 1.80 1.50 2dnmA6 ARG 24 HG2 -0.00 0.03 0.02 -0.04 1.67 1.68 2dnmA6 ARG 24 HG3 -0.76 -0.03 0.02 -0.04 1.67 0.85 2dnmA6 ARG 24 HD2 -0.05 0.00 -0.00 -0.04 3.22 3.12 2dnmA6 ARG 24 HD3 -0.13 -0.01 -0.02 -0.04 3.22 3.02 2dnmA6 THR 25 H -0.15 0.31 -0.40 -0.55 8.28 7.49 2dnmA6 THR 25 HA -0.06 -0.16 0.29 -0.75 4.39 3.71 2dnmA6 THR 25 HB -0.04 0.18 -0.17 -0.04 4.32 4.26 2dnmA6 THR 25 HG23 -0.02 -0.06 -0.14 -0.04 1.22 0.95 2dnmA6 SER 26 H -0.03 0.00 0.21 -0.55 8.46 8.10 2dnmA6 SER 26 HA -0.01 0.30 0.69 -0.75 4.49 4.72 2dnmA6 SER 26 HB2 -0.01 -0.09 0.05 -0.04 3.95 3.86 2dnmA6 SER 26 HB3 -0.00 -0.13 0.11 -0.04 3.93 3.86 2dnmA6 PRO 27 HA 0.02 0.08 0.27 -0.51 4.44 4.30 2dnmA6 PRO 27 HB2 0.01 0.00 0.02 -0.04 2.28 2.27 2dnmA6 PRO 27 HB3 0.02 0.10 0.08 -0.04 2.02 2.18 2dnmA6 PRO 27 HG2 -0.01 0.07 0.09 -0.04 2.03 2.14 2dnmA6 PRO 27 HG3 -0.01 0.10 0.06 -0.04 2.03 2.14 2dnmA6 PRO 27 HD2 -0.00 0.11 0.22 -0.04 3.68 3.97 2dnmA6 PRO 27 HD3 -0.01 0.25 0.17 -0.04 3.65 4.02 2dnmA6 ASP 28 H -0.00 0.10 -0.42 -0.55 8.40 7.53 2dnmA6 ASP 28 HA -0.00 0.12 0.41 -0.75 4.63 4.40 2dnmA6 ASP 28 HB2 -0.01 -0.09 0.11 -0.04 2.71 2.67 2dnmA6 ASP 28 HB3 -0.01 0.06 0.01 -0.04 2.70 2.72 2dnmA6 SER 29 H -0.02 0.11 -0.00 -0.55 8.46 8.00 2dnmA6 SER 29 HA -0.04 0.06 0.36 -0.75 4.49 4.11 2dnmA6 SER 29 HB2 -0.05 0.05 0.02 -0.04 3.95 3.93 2dnmA6 SER 29 HB3 -0.03 0.02 0.12 -0.04 3.93 4.00 2dnmA6 LEU 30 H -0.03 0.57 -0.15 -0.55 8.37 8.22 2dnmA6 LEU 30 HA -0.12 0.03 0.26 -0.75 4.35 3.76 2dnmA6 LEU 30 HB2 -0.01 -0.00 -0.11 -0.04 1.64 1.48 2dnmA6 LEU 30 HB3 0.02 0.04 -0.11 -0.04 1.64 1.56 2dnmA6 LEU 30 HG 0.11 -0.00 -0.25 -0.04 1.64 1.45 2dnmA6 LEU 30 HD13 -0.03 -0.01 -0.10 -0.04 0.93 0.76 2dnmA6 LEU 30 HD23 0.10 -0.00 -0.22 -0.04 0.89 0.73 2dnmA6 ARG 31 H -0.01 0.42 -0.43 -0.55 8.46 7.90 2dnmA6 ARG 31 HA 0.07 0.00 0.43 -0.75 4.34 4.09 2dnmA6 ARG 31 HB2 0.03 -0.01 0.13 -0.04 1.90 2.01 2dnmA6 ARG 31 HB3 0.01 0.17 0.27 -0.04 1.80 2.21 2dnmA6 ARG 31 HG2 0.01 -0.01 -0.23 -0.04 1.67 1.41 2dnmA6 ARG 31 HG3 0.03 -0.08 0.02 -0.04 1.67 1.60 2dnmA6 ARG 31 HD2 0.02 -0.03 0.00 -0.04 3.22 3.17 2dnmA6 ARG 31 HD3 0.03 0.00 0.00 -0.04 3.22 3.21 2dnmA6 ARG 32 H -0.03 0.64 0.01 -0.55 8.46 8.52 2dnmA6 ARG 32 HA -0.02 -0.00 0.38 -0.75 4.34 3.95 2dnmA6 ARG 32 HB2 -0.04 0.06 0.15 -0.04 1.90 2.03 2dnmA6 ARG 32 HB3 -0.04 -0.01 -0.06 -0.04 1.80 1.65 2dnmA6 ARG 32 HG2 -0.02 -0.03 -0.04 -0.04 1.67 1.53 2dnmA6 ARG 32 HG3 -0.02 -0.01 -0.00 -0.04 1.67 1.60 2dnmA6 ARG 32 HD2 -0.01 -0.05 0.00 -0.04 3.22 3.12 2dnmA6 ARG 32 HD3 -0.02 0.02 -0.18 -0.04 3.22 3.01 2dnmA6 VAL 33 H -0.14 0.58 -0.35 -0.55 8.24 7.78 2dnmA6 VAL 33 HA -0.11 0.00 0.31 -0.75 4.13 3.58 2dnmA6 VAL 33 HB -0.61 0.28 0.09 -0.04 2.12 1.84 2dnmA6 VAL 33 HG13 -0.56 -0.02 -0.13 -0.04 0.97 0.22 2dnmA6 VAL 33 HG23 -0.16 0.00 -0.09 -0.04 0.95 0.66 2dnmA6 PHE 34 H -0.16 0.34 -0.30 -0.55 8.34 7.67 2dnmA6 PHE 34 HA 0.30 0.13 0.76 -0.75 4.62 5.05 2dnmA6 PHE 34 HB2 -0.05 0.09 0.01 -0.04 3.15 3.16 2dnmA6 PHE 34 HB3 0.02 -0.06 0.03 -0.04 3.06 3.01 2dnmA6 PHE 34 HD2 0.19 0.02 -0.08 -0.04 7.28 7.36 2dnmA6 PHE 34 HE2 0.13 -0.01 -0.14 -0.04 7.38 7.32 2dnmA6 PHE 34 HZ 0.08 -0.01 -0.17 -0.04 7.32 7.19 2dnmA6 GLU 35 H 0.06 0.34 -0.13 -0.55 8.60 8.32 2dnmA6 GLU 35 HA 0.04 0.23 0.31 -0.75 4.29 4.11 2dnmA6 GLU 35 HB2 0.01 0.16 0.00 -0.04 2.09 2.23 2dnmA6 GLU 35 HB3 -0.01 0.02 -0.02 -0.04 1.99 1.95 2dnmA6 GLU 35 HG2 -0.00 -0.01 -0.02 -0.04 2.34 2.26 2dnmA6 GLU 35 HG3 0.01 -0.07 -0.01 -0.04 2.34 2.22 2dnmA6 LYS 36 H 0.02 0.20 -0.85 -0.55 8.42 7.24 2dnmA6 LYS 36 HA -0.13 0.04 0.42 -0.75 4.32 3.90 2dnmA6 LYS 36 HB2 -0.18 -0.03 0.02 -0.04 1.87 1.64 2dnmA6 LYS 36 HB3 -0.29 0.16 0.00 -0.04 1.79 1.62 2dnmA6 LYS 36 HG2 -1.33 0.00 -0.23 -0.04 1.46 -0.14 2dnmA6 LYS 36 HG3 -0.40 -0.03 0.04 -0.04 1.46 1.02 2dnmA6 LYS 36 HD2 -0.17 -0.05 -0.01 -0.04 1.69 1.42 2dnmA6 LYS 36 HD3 -0.21 0.04 -0.02 -0.04 1.68 1.45 2dnmA6 LYS 36 HE2 -0.24 -0.02 -0.03 -0.04 2.99 2.66 2dnmA6 LYS 36 HE3 -0.10 -0.04 -0.01 -0.04 2.99 2.79 2dnmA6 TYR 37 H 0.15 0.41 -0.22 -0.55 8.29 8.08 2dnmA6 TYR 37 HA 0.05 0.16 0.88 -0.75 4.56 4.90 2dnmA6 TYR 37 HB2 0.14 0.04 0.10 -0.04 3.06 3.30 2dnmA6 TYR 37 HB3 0.09 -0.08 0.06 -0.04 2.98 3.00 2dnmA6 TYR 37 HD2 0.13 0.01 0.03 -0.04 7.15 7.28 2dnmA6 TYR 37 HE2 0.08 0.06 -0.02 -0.04 6.85 6.93 2dnmA6 GLY 38 H 0.17 0.68 0.21 -0.55 8.43 8.95 2dnmA6 GLY 38 HA2 0.05 0.07 0.49 -0.51 4.01 4.12 2dnmA6 GLY 38 HA3 0.06 -0.08 0.27 -0.51 4.01 3.75 2dnmA6 ARG 39 H 0.02 0.06 0.10 -0.55 8.46 8.09 2dnmA6 ARG 39 HA 0.00 0.10 0.36 -0.75 4.34 4.05 2dnmA6 ARG 39 HB2 0.09 -0.07 0.04 -0.04 1.90 1.91 2dnmA6 ARG 39 HB3 0.07 0.05 -0.01 -0.04 1.80 1.86 2dnmA6 ARG 39 HG2 0.01 0.05 0.02 -0.04 1.67 1.72 2dnmA6 ARG 39 HG3 0.01 -0.02 0.06 -0.04 1.67 1.68 2dnmA6 ARG 39 HD2 -0.03 -0.03 -0.00 -0.04 3.22 3.12 2dnmA6 ARG 39 HD3 0.00 0.02 -0.02 -0.04 3.22 3.19 2dnmA6 VAL 40 H -0.00 0.15 0.08 -0.55 8.24 7.92 2dnmA6 VAL 40 HA -0.26 0.19 0.91 -0.75 4.13 4.21 2dnmA6 VAL 40 HB 0.01 -0.03 0.12 -0.04 2.12 2.18 2dnmA6 VAL 40 HG13 0.04 -0.01 -0.25 -0.04 0.97 0.70 2dnmA6 VAL 40 HG23 0.05 0.08 -0.07 -0.04 0.95 0.97 2dnmA6 GLY 41 H -0.24 0.32 0.14 -0.55 8.43 8.11 2dnmA6 GLY 41 HA2 -0.21 0.00 0.27 -0.51 4.01 3.56 2dnmA6 GLY 41 HA3 -0.31 -0.01 0.18 -0.51 4.01 3.36 2dnmA6 ASP 42 H -0.02 0.19 0.01 -0.55 8.40 8.04 2dnmA6 ASP 42 HA 0.04 0.16 0.58 -0.75 4.63 4.66 2dnmA6 ASP 42 HB2 0.02 0.14 -0.11 -0.04 2.71 2.72 2dnmA6 ASP 42 HB3 0.04 -0.08 -0.05 -0.04 2.70 2.57 2dnmA6 VAL 43 H 0.08 0.21 0.08 -0.55 8.24 8.06 2dnmA6 VAL 43 HA 0.16 0.19 0.98 -0.75 4.13 4.70 2dnmA6 VAL 43 HB 0.07 -0.03 0.16 -0.04 2.12 2.28 2dnmA6 VAL 43 HG13 0.10 0.01 -0.14 -0.04 0.97 0.89 2dnmA6 VAL 43 HG23 0.07 -0.02 -0.19 -0.04 0.95 0.77 2dnmA6 TYR 44 H 0.27 0.54 0.17 -0.55 8.29 8.72 2dnmA6 TYR 44 HA 0.07 0.15 0.89 -0.75 4.56 4.91 2dnmA6 TYR 44 HB2 0.07 -0.01 -0.01 -0.04 3.06 3.07 2dnmA6 TYR 44 HB3 0.15 0.02 0.16 -0.04 2.98 3.26 2dnmA6 TYR 44 HD2 0.03 -0.01 -0.11 -0.04 7.15 7.02 2dnmA6 TYR 44 HE2 -0.02 -0.00 -0.05 -0.04 6.85 6.74 2dnmA6 ILE 45 H -0.53 0.19 0.05 -0.55 8.25 7.41 2dnmA6 ILE 45 HA 0.03 0.21 0.95 -0.75 4.18 4.61 2dnmA6 ILE 45 HB -0.11 -0.02 0.11 -0.04 1.89 1.82 2dnmA6 ILE 45 HG12 0.04 0.06 -0.20 -0.04 1.49 1.35 2dnmA6 ILE 45 HG13 0.01 -0.11 -0.70 -0.04 1.21 0.38 2dnmA6 ILE 45 HG23 -0.05 0.04 -0.09 -0.04 0.93 0.80 2dnmA6 ILE 45 HD13 -0.00 -0.01 -0.18 -0.04 0.88 0.64 2dnmA6 PRO 46 HA -0.03 -0.00 0.37 -0.51 4.44 4.26 2dnmA6 PRO 46 HB2 0.11 -0.06 0.03 -0.04 2.28 2.31 2dnmA6 PRO 46 HB3 0.25 0.05 0.05 -0.04 2.02 2.34 2dnmA6 PRO 46 HG2 0.68 0.02 -0.05 -0.04 2.03 2.64 2dnmA6 PRO 46 HG3 0.43 0.02 -0.01 -0.04 2.03 2.43 2dnmA6 PRO 46 HD2 0.25 0.37 0.23 -0.04 3.68 4.49 2dnmA6 PRO 46 HD3 0.35 0.06 -0.16 -0.04 3.65 3.86 2dnmA6 ARG 47 H -0.03 0.10 0.19 -0.55 8.46 8.17 2dnmA6 ARG 47 HA -0.06 0.33 0.82 -0.75 4.34 4.68 2dnmA6 ARG 47 HB2 -0.03 -0.00 0.05 -0.04 1.90 1.87 2dnmA6 ARG 47 HB3 -0.07 0.07 -0.07 -0.04 1.80 1.69 2dnmA6 ARG 47 HG2 -0.03 -0.14 0.07 -0.04 1.67 1.53 2dnmA6 ARG 47 HG3 -0.02 0.18 -0.22 -0.04 1.67 1.56 2dnmA6 ARG 47 HD2 -0.02 -0.01 -0.05 -0.04 3.22 3.10 2dnmA6 ARG 47 HD3 -0.03 -0.00 -0.00 -0.04 3.22 3.14 2dnmA6 GLU 48 H -0.02 0.33 0.11 -0.55 8.60 8.46 2dnmA6 GLU 48 HA -0.01 0.07 0.48 -0.75 4.29 4.07 2dnmA6 GLU 48 HB2 0.01 0.09 0.11 -0.04 2.09 2.26 2dnmA6 GLU 48 HB3 0.04 -0.21 0.11 -0.04 1.99 1.89 2dnmA6 GLU 48 HG2 0.16 -0.14 0.05 -0.04 2.34 2.37 2dnmA6 GLU 48 HG3 0.05 0.08 0.10 -0.04 2.34 2.53 2dnmA6 PRO 49 HA -0.11 0.09 0.34 -0.51 4.44 4.24 2dnmA6 PRO 49 HB2 -0.65 -0.01 -0.00 -0.04 2.28 1.58 2dnmA6 PRO 49 HB3 -0.20 0.03 0.13 -0.04 2.02 1.94 2dnmA6 PRO 49 HG2 -0.12 0.01 0.10 -0.04 2.03 1.97 2dnmA6 PRO 49 HG3 -0.07 0.06 0.13 -0.04 2.03 2.11 2dnmA6 PRO 49 HD2 -0.06 0.03 0.22 -0.04 3.68 3.83 2dnmA6 PRO 49 HD3 -0.03 0.20 0.26 -0.04 3.65 4.04 2dnmA6 HIS 50 H -0.13 -0.13 -0.77 -0.55 8.41 6.83 2dnmA6 HIS 50 HA 0.00 0.19 0.86 -0.75 4.63 4.93 2dnmA6 HIS 50 HB2 -0.00 -0.17 0.13 -0.04 3.26 3.18 2dnmA6 HIS 50 HB3 -0.00 0.02 0.03 -0.04 3.20 3.20 2dnmA6 HIS 50 HD2 0.00 -0.02 0.01 -0.04 6.97 6.92 2dnmA6 HIS 50 HE1 0.01 0.01 -0.04 -0.04 7.75 7.69 2dnmA6 THR 51 H 0.13 -0.07 0.08 -0.55 8.28 7.87 2dnmA6 THR 51 HA 0.03 0.20 0.66 -0.75 4.39 4.52 2dnmA6 THR 51 HB 0.01 -0.07 0.20 -0.04 4.32 4.42 2dnmA6 THR 51 HG23 0.03 0.02 0.02 -0.04 1.22 1.25 2dnmA6 LYS 52 H 0.00 0.12 0.14 -0.55 8.42 8.13 2dnmA6 LYS 52 HA -0.02 0.26 0.78 -0.75 4.32 4.60 2dnmA6 LYS 52 HB2 -0.01 -0.00 0.07 -0.04 1.87 1.88 2dnmA6 LYS 52 HB3 -0.01 -0.01 0.10 -0.04 1.79 1.82 2dnmA6 LYS 52 HG2 -0.03 0.03 0.16 -0.04 1.46 1.57 2dnmA6 LYS 52 HG3 -0.02 0.04 0.05 -0.04 1.46 1.49 2dnmA6 LYS 52 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.66 2dnmA6 LYS 52 HD3 -0.02 -0.00 0.04 -0.04 1.68 1.66 2dnmA6 LYS 52 HE2 -0.01 0.02 0.00 -0.04 2.99 2.96 2dnmA6 LYS 52 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 2dnmA6 ALA 53 H -0.01 -0.05 -0.30 -0.55 8.40 7.49 2dnmA6 ALA 53 HA -0.01 0.20 0.57 -0.75 4.34 4.35 2dnmA6 ALA 53 HB3 -0.01 -0.01 0.02 -0.04 1.41 1.37 2dnmA6 PRO 54 HA -0.10 0.48 0.59 -0.51 4.44 4.90 2dnmA6 PRO 54 HB2 -0.08 -0.07 -0.01 -0.04 2.28 2.08 2dnmA6 PRO 54 HB3 -0.05 0.07 0.03 -0.04 2.02 2.03 2dnmA6 PRO 54 HG2 -0.01 -0.01 0.09 -0.04 2.03 2.06 2dnmA6 PRO 54 HG3 -0.00 0.20 0.07 -0.04 2.03 2.26 2dnmA6 PRO 54 HD2 0.02 -0.02 0.20 -0.04 3.68 3.84 2dnmA6 PRO 54 HD3 -0.00 0.22 0.26 -0.04 3.65 4.09 2dnmA6 ARG 55 H -0.21 0.39 0.14 -0.55 8.46 8.23 2dnmA6 ARG 55 HA -0.16 0.01 0.27 -0.75 4.34 3.70 2dnmA6 ARG 55 HB2 -0.89 0.03 0.06 -0.04 1.90 1.06 2dnmA6 ARG 55 HB3 -0.72 -0.03 -0.02 -0.04 1.80 0.99 2dnmA6 ARG 55 HG2 -0.08 0.01 -0.05 -0.04 1.67 1.51 2dnmA6 ARG 55 HG3 0.01 0.02 -0.07 -0.04 1.67 1.59 2dnmA6 ARG 55 HD2 -0.02 0.00 0.05 -0.04 3.22 3.22 2dnmA6 ARG 55 HD3 0.05 -0.02 0.00 -0.04 3.22 3.22 2dnmA6 GLY 56 H -0.36 0.07 -0.81 -0.55 8.43 6.78 2dnmA6 GLY 56 HA2 -0.08 0.20 0.30 -0.51 4.01 3.92 2dnmA6 GLY 56 HA3 -0.10 0.11 0.86 -0.51 4.01 4.38 2dnmA6 PHE 57 H -0.92 0.04 -0.02 -0.55 8.34 6.89 2dnmA6 PHE 57 HA 0.07 0.35 1.11 -0.75 4.62 5.39 2dnmA6 PHE 57 HB2 0.15 0.05 0.12 -0.04 3.15 3.42 2dnmA6 PHE 57 HB3 0.08 -0.05 0.06 -0.04 3.06 3.11 2dnmA6 PHE 57 HD2 0.19 0.03 -0.19 -0.04 7.28 7.27 2dnmA6 PHE 57 HE2 0.10 0.01 -0.05 -0.04 7.38 7.39 2dnmA6 PHE 57 HZ 0.07 0.01 -0.04 -0.04 7.32 7.33 2dnmA6 ALA 58 H 0.27 0.58 0.43 -0.55 8.40 9.13 2dnmA6 ALA 58 HA 0.42 0.16 0.83 -0.75 4.34 5.00 2dnmA6 ALA 58 HB3 0.17 0.00 -0.05 -0.04 1.41 1.50 2dnmA6 PHE 59 H 0.47 0.61 0.23 -0.55 8.34 9.10 2dnmA6 PHE 59 HA 0.12 0.24 1.02 -0.75 4.62 5.25 2dnmA6 PHE 59 HB2 0.20 -0.04 0.10 -0.04 3.15 3.37 2dnmA6 PHE 59 HB3 0.07 -0.00 -0.04 -0.04 3.06 3.05 2dnmA6 PHE 59 HD2 0.12 -0.08 -0.36 -0.04 7.28 6.91 2dnmA6 PHE 59 HE2 -0.06 -0.02 -0.10 -0.04 7.38 7.16 2dnmA6 PHE 59 HZ -0.10 -0.01 -0.05 -0.04 7.32 7.12 2dnmA6 VAL 60 H 0.12 0.67 0.24 -0.55 8.24 8.73 2dnmA6 VAL 60 HA 0.20 0.32 1.13 -0.75 4.13 5.03 2dnmA6 VAL 60 HB 0.30 0.01 0.06 -0.04 2.12 2.45 2dnmA6 VAL 60 HG13 0.25 0.02 -0.13 -0.04 0.97 1.07 2dnmA6 VAL 60 HG23 0.36 -0.02 -0.19 -0.04 0.95 1.05 2dnmA6 ARG 61 H 0.11 0.44 0.34 -0.55 8.46 8.80 2dnmA6 ARG 61 HA 0.12 0.29 1.02 -0.75 4.34 5.01 2dnmA6 ARG 61 HB2 0.00 -0.14 0.12 -0.04 1.90 1.84 2dnmA6 ARG 61 HB3 -0.02 0.05 -0.04 -0.04 1.80 1.75 2dnmA6 ARG 61 HG2 0.04 0.12 -0.05 -0.04 1.67 1.74 2dnmA6 ARG 61 HG3 0.07 -0.00 -0.10 -0.04 1.67 1.59 2dnmA6 ARG 61 HD2 -0.00 -0.01 -0.07 -0.04 3.22 3.10 2dnmA6 ARG 61 HD3 -0.02 -0.05 -0.05 -0.04 3.22 3.07 2dnmA6 PHE 62 H 0.18 0.79 0.21 -0.55 8.34 8.97 2dnmA6 PHE 62 HA -0.09 0.12 0.99 -0.75 4.62 4.89 2dnmA6 PHE 62 HB2 -0.10 -0.01 0.05 -0.04 3.15 3.04 2dnmA6 PHE 62 HB3 -0.06 0.04 0.04 -0.04 3.06 3.04 2dnmA6 PHE 62 HD2 -0.13 -0.13 -0.47 -0.04 7.28 6.52 2dnmA6 PHE 62 HE2 -0.42 0.03 -0.17 -0.04 7.38 6.78 2dnmA6 PHE 62 HZ -1.71 0.03 -0.09 -0.04 7.32 5.51 2dnmA6 HIS 63 H 0.01 0.20 0.14 -0.55 8.41 8.22 2dnmA6 HIS 63 HA 0.03 0.12 0.48 -0.75 4.63 4.50 2dnmA6 HIS 63 HB2 -0.00 -0.02 0.10 -0.04 3.26 3.30 2dnmA6 HIS 63 HB3 0.01 0.04 -0.02 -0.04 3.20 3.18 2dnmA6 HIS 63 HD2 -0.04 -0.01 -0.17 -0.04 6.97 6.71 2dnmA6 HIS 63 HE1 0.00 0.02 -0.04 -0.04 7.75 7.69 2dnmA6 ASP 64 H 0.17 0.05 -0.04 -0.55 8.40 8.03 2dnmA6 ASP 64 HA 0.08 0.28 0.89 -0.75 4.63 5.13 2dnmA6 ASP 64 HB2 0.10 0.01 0.01 -0.04 2.71 2.79 2dnmA6 ASP 64 HB3 0.06 -0.19 0.07 -0.04 2.70 2.60 2dnmA6 ARG 65 H 0.04 0.15 0.14 -0.55 8.46 8.23 2dnmA6 ARG 65 HA -0.01 0.22 0.76 -0.75 4.34 4.55 2dnmA6 ARG 65 HB2 0.00 -0.04 0.18 -0.04 1.90 2.00 2dnmA6 ARG 65 HB3 -0.02 0.08 0.02 -0.04 1.80 1.83 2dnmA6 ARG 65 HG2 -0.02 0.03 0.00 -0.04 1.67 1.64 2dnmA6 ARG 65 HG3 0.01 -0.03 -0.04 -0.04 1.67 1.57 2dnmA6 ARG 65 HD2 -0.01 0.03 0.04 -0.04 3.22 3.24 2dnmA6 ARG 65 HD3 -0.01 0.04 0.03 -0.04 3.22 3.25 2dnmA6 ARG 66 H 0.02 0.12 0.12 -0.55 8.46 8.17 2dnmA6 ARG 66 HA -0.01 0.12 0.35 -0.75 4.34 4.05 2dnmA6 ARG 66 HB2 0.03 -0.07 0.11 -0.04 1.90 1.93 2dnmA6 ARG 66 HB3 0.02 0.11 -0.02 -0.04 1.80 1.86 2dnmA6 ARG 66 HG2 0.00 0.04 0.05 -0.04 1.67 1.73 2dnmA6 ARG 66 HG3 0.01 -0.04 0.08 -0.04 1.67 1.68 2dnmA6 ARG 66 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 2dnmA6 ARG 66 HD3 0.01 0.03 -0.01 -0.04 3.22 3.22 2dnmA6 ASP 67 H 0.06 0.02 -0.32 -0.55 8.40 7.62 2dnmA6 ASP 67 HA 0.08 0.12 0.28 -0.75 4.63 4.36 2dnmA6 ASP 67 HB2 0.11 0.07 -0.00 -0.04 2.71 2.84 2dnmA6 ASP 67 HB3 0.15 -0.12 -0.11 -0.04 2.70 2.58 2dnmA6 ALA 68 H 0.07 0.14 -0.53 -0.55 8.40 7.53 2dnmA6 ALA 68 HA -0.18 0.05 0.39 -0.75 4.34 3.85 2dnmA6 ALA 68 HB3 -0.48 0.04 0.07 -0.04 1.41 0.99 2dnmA6 GLN 69 H -0.09 0.51 -0.04 -0.55 8.47 8.31 2dnmA6 GLN 69 HA -0.12 -0.02 0.37 -0.75 4.36 3.84 2dnmA6 GLN 69 HB2 -0.05 0.10 0.17 -0.04 2.15 2.34 2dnmA6 GLN 69 HB3 -0.05 0.01 -0.02 -0.04 2.02 1.92 2dnmA6 GLN 69 HG2 -0.07 -0.01 0.04 -0.04 2.40 2.33 2dnmA6 GLN 69 HG3 -0.07 -0.02 -0.03 -0.04 2.39 2.23 2dnmA6 GLN 69 HE21 -0.03 -0.08 -0.11 -0.04 6.97 6.70 2dnmA6 GLN 69 HE22 -0.02 0.04 -0.04 -0.04 7.69 7.62 2dnmA6 ASP 70 H -0.07 0.45 -0.34 -0.55 8.40 7.90 2dnmA6 ASP 70 HA -0.08 0.03 0.40 -0.75 4.63 4.23 2dnmA6 ASP 70 HB2 -0.02 -0.00 0.06 -0.04 2.71 2.71 2dnmA6 ASP 70 HB3 -0.13 0.08 0.08 -0.04 2.70 2.69 2dnmA6 ALA 71 H -0.22 0.44 -0.02 -0.55 8.40 8.06 2dnmA6 ALA 71 HA -0.85 0.04 0.36 -0.75 4.34 3.12 2dnmA6 ALA 71 HB3 0.03 0.02 0.11 -0.04 1.41 1.52 2dnmA6 GLU 72 H -0.17 0.64 -0.19 -0.55 8.60 8.34 2dnmA6 GLU 72 HA -0.05 0.06 0.46 -0.75 4.29 4.01 2dnmA6 GLU 72 HB2 -0.18 -0.05 0.11 -0.04 2.09 1.93 2dnmA6 GLU 72 HB3 -0.11 0.03 0.23 -0.04 1.99 2.10 2dnmA6 GLU 72 HG2 -0.06 0.05 -0.09 -0.04 2.34 2.20 2dnmA6 GLU 72 HG3 -0.09 0.08 0.26 -0.04 2.34 2.55 2dnmA6 ALA 73 H -0.08 0.39 0.07 -0.55 8.40 8.23 2dnmA6 ALA 73 HA -0.03 0.04 0.34 -0.75 4.34 3.93 2dnmA6 ALA 73 HB3 -0.04 0.02 0.09 -0.04 1.41 1.44 2dnmA6 ALA 74 H -0.09 0.38 -0.62 -0.55 8.40 7.53 2dnmA6 ALA 74 HA 0.01 -0.03 0.42 -0.75 4.34 3.98 2dnmA6 ALA 74 HB3 -0.04 0.01 0.05 -0.04 1.41 1.40 2dnmA6 MET 75 H -0.00 0.56 -0.04 -0.55 8.47 8.44 2dnmA6 MET 75 HA 0.05 0.02 0.82 -0.75 4.52 4.66 2dnmA6 MET 75 HB2 0.10 0.16 0.25 -0.04 2.15 2.62 2dnmA6 MET 75 HB3 0.08 -0.13 0.05 -0.04 2.03 1.98 2dnmA6 MET 75 HG2 0.14 0.06 -0.06 -0.04 2.63 2.73 2dnmA6 MET 75 HG3 0.14 -0.09 -0.05 -0.04 2.56 2.52 2dnmA6 MET 75 HE3 0.01 -0.02 -0.04 -0.04 2.10 2.02 2dnmA6 ASP 76 H 0.02 0.24 0.29 -0.55 8.40 8.41 2dnmA6 ASP 76 HA 0.01 -0.13 0.47 -0.75 4.63 4.22 2dnmA6 ASP 76 HB2 -0.01 0.14 0.08 -0.04 2.71 2.87 2dnmA6 ASP 76 HB3 -0.02 0.04 -0.02 -0.04 2.70 2.66 2dnmA6 GLY 77 H 0.01 0.09 0.31 -0.55 8.43 8.30 2dnmA6 GLY 77 HA2 0.00 -0.11 0.35 -0.51 4.01 3.75 2dnmA6 GLY 77 HA3 0.00 0.16 0.90 -0.51 4.01 4.56 2dnmA6 ALA 78 H 0.01 0.13 0.28 -0.55 8.40 8.27 2dnmA6 ALA 78 HA 0.01 0.16 0.80 -0.75 4.34 4.55 2dnmA6 ALA 78 HB3 0.02 0.03 0.17 -0.04 1.41 1.59 2dnmA6 GLU 79 H 0.01 0.20 0.16 -0.55 8.60 8.42 2dnmA6 GLU 79 HA 0.01 0.23 0.98 -0.75 4.29 4.75 2dnmA6 GLU 79 HB2 0.01 0.05 -0.03 -0.04 2.09 2.08 2dnmA6 GLU 79 HB3 0.01 -0.01 0.20 -0.04 1.99 2.14 2dnmA6 GLU 79 HG2 0.00 -0.08 -0.18 -0.04 2.34 2.04 2dnmA6 GLU 79 HG3 0.00 0.03 -0.06 -0.04 2.34 2.27 2dnmA6 LEU 80 H 0.00 0.73 0.31 -0.55 8.37 8.86 2dnmA6 LEU 80 HA -0.01 0.08 0.71 -0.75 4.35 4.37 2dnmA6 LEU 80 HB2 -0.00 0.01 -0.06 -0.04 1.64 1.55 2dnmA6 LEU 80 HB3 -0.01 -0.03 0.03 -0.04 1.64 1.58 2dnmA6 LEU 80 HG 0.01 0.11 -0.34 -0.04 1.64 1.38 2dnmA6 LEU 80 HD13 0.00 0.01 -0.04 -0.04 0.93 0.86 2dnmA6 LEU 80 HD23 -0.01 0.00 0.15 -0.04 0.89 1.00 2dnmA6 ASP 81 H -0.02 0.18 0.17 -0.55 8.40 8.19 2dnmA6 ASP 81 HA -0.03 0.03 0.34 -0.75 4.63 4.21 2dnmA6 ASP 81 HB2 -0.02 0.15 -0.36 -0.04 2.71 2.44 2dnmA6 ASP 81 HB3 -0.03 0.01 0.22 -0.04 2.70 2.86 2dnmA6 GLY 82 H -0.01 0.00 -0.40 -0.55 8.43 7.48 2dnmA6 GLY 82 HA2 -0.00 -0.00 0.22 -0.51 4.01 3.71 2dnmA6 GLY 82 HA3 -0.01 0.05 0.38 -0.51 4.01 3.93 2dnmA6 ARG 83 H -0.00 0.39 -0.27 -0.55 8.46 8.02 2dnmA6 ARG 83 HA 0.00 0.05 0.45 -0.75 4.34 4.09 2dnmA6 ARG 83 HB2 -0.00 0.07 -0.24 -0.04 1.90 1.69 2dnmA6 ARG 83 HB3 0.00 -0.05 0.01 -0.04 1.80 1.72 2dnmA6 ARG 83 HG2 0.00 -0.03 0.24 -0.04 1.67 1.84 2dnmA6 ARG 83 HG3 0.00 0.13 -0.14 -0.04 1.67 1.62 2dnmA6 ARG 83 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.14 2dnmA6 ARG 83 HD3 0.01 -0.04 0.03 -0.04 3.22 3.18 2dnmA6 GLU 84 H 0.01 0.13 0.11 -0.55 8.60 8.30 2dnmA6 GLU 84 HA 0.01 0.35 0.91 -0.75 4.29 4.80 2dnmA6 GLU 84 HB2 0.01 -0.05 0.09 -0.04 2.09 2.10 2dnmA6 GLU 84 HB3 0.01 -0.06 0.16 -0.04 1.99 2.06 2dnmA6 GLU 84 HG2 0.01 -0.05 -0.04 -0.04 2.34 2.22 2dnmA6 GLU 84 HG3 0.01 0.25 -0.02 -0.04 2.34 2.53 2dnmA6 LEU 85 H 0.01 0.21 0.13 -0.55 8.37 8.17 2dnmA6 LEU 85 HA 0.01 0.11 0.44 -0.75 4.35 4.16 2dnmA6 LEU 85 HB2 0.01 -0.03 0.07 -0.04 1.64 1.65 2dnmA6 LEU 85 HB3 0.02 0.03 -0.10 -0.04 1.64 1.55 2dnmA6 LEU 85 HG -0.00 0.07 -0.04 -0.04 1.64 1.62 2dnmA6 LEU 85 HD13 -0.01 -0.03 -0.08 -0.04 0.93 0.76 2dnmA6 LEU 85 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.81 2dnmA6 ARG 86 H 0.03 0.35 0.15 -0.55 8.46 8.43 2dnmA6 ARG 86 HA 0.01 0.10 0.66 -0.75 4.34 4.36 2dnmA6 ARG 86 HB2 0.03 -0.04 0.16 -0.04 1.90 2.00 2dnmA6 ARG 86 HB3 0.01 -0.02 0.07 -0.04 1.80 1.82 2dnmA6 ARG 86 HG2 0.01 -0.03 -0.02 -0.04 1.67 1.60 2dnmA6 ARG 86 HG3 0.01 0.03 -0.03 -0.04 1.67 1.63 2dnmA6 ARG 86 HD2 0.02 0.21 -0.03 -0.04 3.22 3.37 2dnmA6 ARG 86 HD3 0.02 -0.08 -0.02 -0.04 3.22 3.10 2dnmA6 VAL 87 H 0.02 0.27 0.09 -0.55 8.24 8.07 2dnmA6 VAL 87 HA 0.07 0.30 1.07 -0.75 4.13 4.81 2dnmA6 VAL 87 HB 0.10 -0.08 0.23 -0.04 2.12 2.33 2dnmA6 VAL 87 HG13 0.37 0.02 -0.11 -0.04 0.97 1.20 2dnmA6 VAL 87 HG23 0.09 0.03 -0.30 -0.04 0.95 0.72 2dnmA6 GLN 88 H -0.04 0.54 0.14 -0.55 8.47 8.56 2dnmA6 GLN 88 HA -0.10 0.11 0.78 -0.75 4.36 4.39 2dnmA6 GLN 88 HB2 -0.07 -0.05 0.13 -0.04 2.15 2.12 2dnmA6 GLN 88 HB3 -0.05 0.03 -0.14 -0.04 2.02 1.82 2dnmA6 GLN 88 HG2 -0.05 -0.05 -0.14 -0.04 2.40 2.13 2dnmA6 GLN 88 HG3 -0.06 0.20 -0.18 -0.04 2.39 2.31 2dnmA6 GLN 88 HE21 -0.03 0.02 -0.08 -0.04 6.97 6.84 2dnmA6 GLN 88 HE22 -0.02 -0.02 -0.06 -0.04 7.69 7.55 2dnmA6 VAL 89 H -0.12 0.11 0.17 -0.55 8.24 7.85 2dnmA6 VAL 89 HA -0.18 -0.02 0.62 -0.75 4.13 3.80 2dnmA6 VAL 89 HB -0.09 0.02 0.12 -0.04 2.12 2.14 2dnmA6 VAL 89 HG13 -0.09 0.04 0.11 -0.04 0.97 1.00 2dnmA6 VAL 89 HG23 -0.15 -0.02 0.06 -0.04 0.95 0.79 2dnmA6 ALA 90 H -0.14 0.35 0.35 -0.55 8.40 8.41 2dnmA6 ALA 90 HA -0.15 0.10 0.46 -0.75 4.34 3.99 2dnmA6 ALA 90 HB3 -0.15 0.01 0.06 -0.04 1.41 1.29 2dnmA6 ARG 91 H -0.00 0.17 0.09 -0.55 8.46 8.16 2dnmA6 ARG 91 HA 0.02 0.19 0.89 -0.75 4.34 4.68 2dnmA6 ARG 91 HB2 -0.01 -0.03 0.04 -0.04 1.90 1.86 2dnmA6 ARG 91 HB3 -0.02 0.12 -0.07 -0.04 1.80 1.79 2dnmA6 ARG 91 HG2 -0.02 -0.06 0.16 -0.04 1.67 1.72 2dnmA6 ARG 91 HG3 -0.01 -0.03 0.13 -0.04 1.67 1.72 2dnmA6 ARG 91 HD2 -0.03 0.07 -0.04 -0.04 3.22 3.18 2dnmA6 ARG 91 HD3 -0.03 0.00 0.00 -0.04 3.22 3.15 2dnmA6 TYR 92 H 0.13 0.24 -0.03 -0.55 8.29 8.08 2dnmA6 TYR 92 HA 0.00 0.17 0.73 -0.75 4.56 4.71 2dnmA6 TYR 92 HB2 0.02 -0.02 -0.03 -0.04 3.06 2.98 2dnmA6 TYR 92 HB3 -0.00 0.03 0.05 -0.04 2.98 3.02 2dnmA6 TYR 92 HD2 -0.00 -0.00 -0.04 -0.04 7.15 7.07 2dnmA6 TYR 92 HE2 -0.01 -0.01 -0.03 -0.04 6.85 6.75 2dnmA6 GLY 93 H -0.04 0.17 -0.55 -0.55 8.43 7.47 2dnmA6 GLY 93 HA2 -0.08 0.02 0.24 -0.51 4.01 3.68 2dnmA6 GLY 93 HA3 -0.18 0.01 0.33 -0.51 4.01 3.66 2dnmA6 ARG 94 H -0.14 0.12 0.20 -0.55 8.46 8.08 2dnmA6 ARG 94 HA -0.03 0.17 0.95 -0.75 4.34 4.67 2dnmA6 ARG 94 HB2 -0.06 -0.04 0.08 -0.04 1.90 1.85 2dnmA6 ARG 94 HB3 -0.03 0.05 -0.06 -0.04 1.80 1.73 2dnmA6 ARG 94 HG2 -0.02 0.03 0.00 -0.04 1.67 1.65 2dnmA6 ARG 94 HG3 -0.04 -0.04 -0.24 -0.04 1.67 1.32 2dnmA6 ARG 94 HD2 -0.03 -0.02 -0.04 -0.04 3.22 3.09 2dnmA6 ARG 94 HD3 -0.03 0.01 -0.03 -0.04 3.22 3.13 2dnmA6 ARG 95 H 0.01 0.14 0.14 -0.55 8.46 8.20 2dnmA6 ARG 95 HA 0.03 0.16 0.83 -0.75 4.34 4.60 2dnmA6 ARG 95 HB2 0.10 0.02 0.02 -0.04 1.90 2.00 2dnmA6 ARG 95 HB3 0.04 -0.02 -0.01 -0.04 1.80 1.76 2dnmA6 ARG 95 HG2 0.08 0.03 -0.05 -0.04 1.67 1.69 2dnmA6 ARG 95 HG3 0.19 0.02 -0.02 -0.04 1.67 1.82 2dnmA6 ARG 95 HD2 0.04 -0.03 -0.11 -0.04 3.22 3.08 2dnmA6 ARG 95 HD3 0.04 0.02 -0.08 -0.04 3.22 3.16 2dnmA6 ASP 96 H 0.02 0.16 0.12 -0.55 8.40 8.16 2dnmA6 ASP 96 HA 0.00 0.02 0.55 -0.75 4.63 4.45 2dnmA6 ASP 96 HB2 -0.00 -0.02 0.11 -0.04 2.71 2.76 2dnmA6 ASP 96 HB3 0.01 -0.03 0.22 -0.04 2.70 2.86 2dnmA6 LEU 97 H 0.00 0.15 0.25 -0.55 8.37 8.23 2dnmA6 LEU 97 HA 0.01 0.01 0.29 -0.75 4.35 3.91 2dnmA6 LEU 97 HB2 0.00 -0.03 0.13 -0.04 1.64 1.70 2dnmA6 LEU 97 HB3 0.00 0.10 0.10 -0.04 1.64 1.80 2dnmA6 LEU 97 HG 0.00 -0.00 0.07 -0.04 1.64 1.67 2dnmA6 LEU 97 HD13 0.01 -0.01 0.06 -0.04 0.93 0.94 2dnmA6 LEU 97 HD23 0.00 -0.00 0.09 -0.04 0.89 0.94 2dnmA6 SER 98 H 0.00 0.11 0.19 -0.55 8.46 8.22 2dnmA6 SER 98 HA 0.00 0.23 0.88 -0.75 4.49 4.85 2dnmA6 SER 98 HB2 0.01 0.06 -0.07 -0.04 3.95 3.91 2dnmA6 SER 98 HB3 0.00 -0.03 -0.01 -0.04 3.93 3.85 2dnmA6 GLY 99 H 0.00 0.23 0.18 -0.55 8.43 8.29 2dnmA6 GLY 99 HA2 0.00 0.14 0.77 -0.51 4.01 4.41 2dnmA6 GLY 99 HA3 0.00 0.04 0.29 -0.51 4.01 3.83 2dnmA6 PRO 100 HA 0.00 0.10 0.49 -0.51 4.44 4.51 2dnmA6 PRO 100 HB2 0.00 0.03 0.07 -0.04 2.28 2.34 2dnmA6 PRO 100 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 2dnmA6 PRO 100 HG2 -0.00 0.03 -0.03 -0.04 2.03 1.98 2dnmA6 PRO 100 HG3 0.00 0.04 0.05 -0.04 2.03 2.08 2dnmA6 PRO 100 HD2 0.00 0.11 0.20 -0.04 3.68 3.94 2dnmA6 PRO 100 HD3 0.00 0.14 0.17 -0.04 3.65 3.92 2dnmA6 SER 101 H 0.00 0.20 0.19 -0.55 8.46 8.31 2dnmA6 SER 101 HA -0.00 0.15 0.75 -0.75 4.49 4.64 2dnmA6 SER 101 HB2 0.00 0.11 -0.11 -0.04 3.95 3.91 2dnmA6 SER 101 HB3 0.00 -0.04 0.02 -0.04 3.93 3.87 2dnmA6 SER 102 H -0.00 0.29 0.19 -0.55 8.46 8.39 2dnmA6 SER 102 HA -0.00 0.15 0.65 -0.75 4.49 4.53 2dnmA6 SER 102 HB2 -0.00 0.02 -0.07 -0.04 3.95 3.86 2dnmA6 SER 102 HB3 -0.00 -0.08 0.10 -0.04 3.93 3.91 2dnmA6 GLY 103 H -0.00 0.13 0.06 -0.55 8.43 8.07 2dnmA6 GLY 103 HA2 -0.00 0.13 0.27 -0.51 4.01 3.90 2dnmA6 GLY 103 HA3 -0.00 0.11 0.20 -0.51 4.01 3.81